(2R)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide

C17H21N3O2S — CID 95277407

IUPAC(2R)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
SMILESCC(C)N(Cc1cnn(C)c1)C(=O)[C@@H]1CSc2ccccc2O1
InChIInChI=1S/C17H21N3O2S/c1-12(2)20(10-13-8-18-19(3)9-13)17(21)15-11-23-16-7-5-4-6-14(16)22-15/h4-9,12,15H,10-11H2,1-3H3/t15-/m0/s1
InChIKeyOCUIJADCWHQOEQ-HNNXBMFYSA-N
MW331.44 g/mol
LogP2.71
Rot. Bonds4

About (2R)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide

(2R)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (PubChem CID 95277407) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (2R)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
PubChem CID95277407
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name(2R)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
SMILESCC(C)N(Cc1cnn(C)c1)C(=O)[C@@H]1CSc2ccccc2O1
InChIInChI=1S/C17H21N3O2S/c1-12(2)20(10-13-8-18-19(3)9-13)17(21)15-11-23-16-7-5-4-6-14(16)22-15/h4-9,12,15H,10-11H2,1-3H3/t15-/m0/s1
InChIKeyOCUIJADCWHQOEQ-HNNXBMFYSA-N
XLogP2.71
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 106600757
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 106600796
(5R)-N-[(1-methylpyrazol-4-yl)methyl]-N,3-di(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95200317
N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-4-phenyl-N-propan-2-ylbutanamide
CID 51090804
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanone
CID 106600855
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentan-1-one
CID 107896448
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone
CID 106600878
(2S)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
CID 95295979
1-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-3-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]urea
CID 166243055
2,3-dihydro-1,4-benzoxathiin-2-yl-(3-fluoro-4-pyridinyl)methanone
CID 106600818
2-(2-chloroanilino)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide
CID 51098586
2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-phenylpropan-1-one
CID 60681815

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The IUPAC name of (2R)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (CID 95277407) is (2R)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The canonical SMILES for (2R)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide is CC(C)N(Cc1cnn(C)c1)C(=O)[C@@H]1CSc2ccccc2O1.
What is the InChIKey of (2R)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The InChIKey is OCUIJADCWHQOEQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12(2)20(10-13-8-18-19(3)9-13)17(21)15-11-23-16-7-5-4-6-14(16)22-15/h4-9,12,15H,10-11H2,1-3H3/t15-/m0/s1.
What are the key properties of (2R)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
(2R)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide is sourced from PubChem (CID 95277407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).